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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL945
CHEMBL945
Compound Name AMILORIDE
ChEMBL Synonyms BERKAMIL | AMILORIDE HYDROCHLORIDE | Amiloride | AMILAMONT | AMIPRAMIDINE | Hydro-Ride | AMORIDE | MIDAMOR | Midamor | AMILOSPARE 5
Max Phase 4 (Approved)
Trade Names AMILORIDE HYDROCHLORIDE | BERKAMIL | AMILAMONT | AMILOSPARE 5 | AMORIDE | MIDAMOR
Molecular Formula C6H8ClN7O

Additional synonyms for CHEMBL945 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
Standard InChI InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h( ...
Download InChI
Standard InChI Key XSDQTOBWRPYKKA-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • Orange Book
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL945

Molecule Features

CHEMBL945 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Amiloride-sensitive sodium channel, ENaC blocker Amiloride-sensitive sodium channel, ENaC PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HypertensionD006973EFO:0000537hypertension4ClinicalTrials
ClinicalTrials
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
Attention Deficit Disorder with HyperactivityD001289EFO:0003888attention deficit hyperactivity disorder0ClinicalTrials
Cystic FibrosisD003550Orphanet:586Cystic fibrosis2ClinicalTrials
ClinicalTrials
Arrhythmias, CardiacD001145EFO:0004269cardiac arrhythmia4DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
Optic NeuritisD009902EFO:0007405optic neuritis2ClinicalTrials
Coronary DiseaseD003327EFO:0001645coronary heart disease2ClinicalTrials
Hyperparathyroidism, PrimaryD0499502ClinicalTrials
Heart FailureD006333EFO:0000373congestive heart failure4DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
Coronary Artery DiseaseD003324EFO:0000378coronary artery disease2ClinicalTrials
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC
Multiple Sclerosis, Chronic ProgressiveD020528EFO:0003840chronic progressive multiple sclerosis2ClinicalTrials

Clinical Data

ClinicalTrials.gov AMILORIDE
The Cochrane Collaboration AMILORIDE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL945. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL2577 Sodium/hydrogen exchanger 1 Rattus norvegicus 1.000
CHEMBL2781 Sodium/hydrogen exchanger 1 Homo sapiens 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2577 Sodium/hydrogen exchanger 1 Rattus norvegicus 1.000
CHEMBL2781 Sodium/hydrogen exchanger 1 Homo sapiens 1.000
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 1.000
CHEMBL5368 Amiloride-sensitive cation channel 3 Homo sapiens 0.978
CHEMBL4187 Sodium channel protein type II alpha subunit Homo sapiens 0.827
CHEMBL4592 Amine oxidase, copper containing Rattus norvegicus 0.742
CHEMBL2366 Trypsin Sus scrofa 0.694
CHEMBL2738 Acrosin Homo sapiens 0.659

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
229.6 229.0479 -1.08 1 156.79 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 5 0 8 8 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.81 3.78 .93 .71 1 15 0.3

Structural Alerts

There are 7 structural alerts for CHEMBL945. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C03 - DIURETICS
C03D - POTASSIUM-SPARING AGENTS
C03DB - Other potassium-sparing agents
C03DB01 - amiloride

ChemSpider ChemSpider:XSDQTOBWRPYKKA-UHFFFAOYSA-N
DailyMed amiloride hydrochloride
PubChem SID: 104171108 SID: 11110775 SID: 11113372 SID: 124879259 SID: 124879263 SID: 144203631 SID: 170465124 SID: 26751628 SID: 26751629 SID: 49645530 SID: 90341609
Wikipedia Amiloride

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL945



ACToR 2609-46-3
BindingDB 16173
Brenda 5517 201692
ChEBI 2639
DrugBank DB00594
DrugCentral 158
eMolecules 1934607
EPA CompTox Dashboard DTXSID9043853
FDA SRS 7DZO8EB0Z3
Guide to Pharmacology 2421
Human Metabolome Database HMDB0014732
IBM Patent System 99C7979A5B4C2091908C893FA6A00BED
KEGG Ligand C06821
LINCS LSM-4194
Mcule MCULE-5948863568
MolPort MolPort-005-934-472
Nikkaji J9.514A
PDBe AMR
PharmGKB PA448368
PubChem 16231
PubChem: Thomson Pharma 14798141
SureChEMBL SCHEMBL27562
ZINC ZINC000004340269

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/XSDQTOBWRPYKKA-UHFFFAOYSA-N spacer
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